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ethyl (4aS,8aR)-6-(4-propylpyrimidine-5-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylate

ChemBase ID: 450188
Molecular Formular: C19H28N4O3
Molecular Mass: 360.45062
Monoisotopic Mass: 360.21614078
SMILES and InChIs

SMILES:
[C@]12(CN(C(=O)c3c(ncnc3)CCC)CC[C@H]1NCCC2)C(=O)OCC
Canonical SMILES:
CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cncnc1CCC
InChI:
InChI=1S/C19H28N4O3/c1-3-6-15-14(11-20-13-22-15)17(24)23-10-7-16-19(12-23,8-5-9-21-16)18(25)26-4-2/h11,13,16,21H,3-10,12H2,1-2H3/t16-,19+/m1/s1
InChIKey:
JBARVQZIEFXJME-APWZRJJASA-N

Cite this record

CBID:450188 http://www.chembase.cn/molecule-450188.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (4aS,8aR)-6-(4-propylpyrimidine-5-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylate
IUPAC Traditional name
ethyl (4aS,8aR)-6-(4-propylpyrimidine-5-carbonyl)-octahydro-1,6-naphthyridine-4a-carboxylate
Synonyms
ethyl (4aS*,8aR*)-6-[(4-propyl-5-pyrimidinyl)carbonyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 30688856 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -2.2358608  LogD (pH = 7.4) -1.0028905 
Log P 0.9050663  Molar Refractivity 98.4335 cm3
Polarizability 37.941956 Å3 Polar Surface Area 84.42 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.3  LOG S -2.94 
Polar Surface Area 84.42 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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